2-{3-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 430209
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1oc(cc1CNC(=O)Nc1cc(CC(=O)N)ccc1)CC(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)CC(=O)N)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C17H22N4O3/c1-11(2)6-15-9-14(21-24-15)10-19-17(23)20-13-5-3-4-12(7-13)8-16(18)22/h3-5,7,9,11H,6,8,10H2,1-2H3,(H2,18,22)(H2,19,20,23)
• InChIKey: ZEUOMBJGDBHOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: 2-{3-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}carbamoyl)amino]phenyl}acetamide
• 别名: 2-{3-[({[(5-isobutylisoxazol-3-yl)methyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.470761
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5560533
• LogD (pH = 7.4): 1.5560539
• Log P: 1.5560542
• 摩尔折射率: 91.9799 cm^3
• 极化性: 34.12707 Å^3
• 极化表面积: 110.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.33
• 极化表面积: 110.25 Å^2
• 可自由旋转的化学键: 7